Abstract
Generally it is well known that the R and D works on new materials or devices will play a central role on the evolution of future society. But, the old ways based on the empirical and experimental approach have already reached the limit, especially for dealing with a strange substance and material. The structure of a substance and material is needed to be dealt with in detail by quantum mechanics, because the limit on accuracy has come in sight in the calculation using a classical theory. The research on the latest electronic state calculation technique founded on quantum mechanics made a great advance as the technique of solving these problems as well as the technique of a computational materials design. It enables the prediction of material properties because it is based on First Principles. Therefore, in the future it is expected to have a very high possibility of becoming a breakthrough in such a situation. In this article, the example calculation results by PC cluster on the codes (MACHIKANEYAMA-2000, OSAKA-2000) used in the CMD (Computational Materials Design) workshop, held on Sep. 19-21, at ITBL-Building and International Institute for Advanced Studies under the auspices of the University of Osaka, are described.
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Miyazaki, Mikiya
[1]
- Japan Atomic Energy Research Inst., Center for Promotion of Computational Science and Engineering, Kizu, Kyoto (Japan)
Citation Formats
Miyazaki, Mikiya.
Environmental construction of nano-material design codes. The example of simulation codes used in the CMD workshop.
Japan: N. p.,
2003.
Web.
Miyazaki, Mikiya.
Environmental construction of nano-material design codes. The example of simulation codes used in the CMD workshop.
Japan.
Miyazaki, Mikiya.
2003.
"Environmental construction of nano-material design codes. The example of simulation codes used in the CMD workshop."
Japan.
@misc{etde_20380784,
title = {Environmental construction of nano-material design codes. The example of simulation codes used in the CMD workshop}
author = {Miyazaki, Mikiya}
abstractNote = {Generally it is well known that the R and D works on new materials or devices will play a central role on the evolution of future society. But, the old ways based on the empirical and experimental approach have already reached the limit, especially for dealing with a strange substance and material. The structure of a substance and material is needed to be dealt with in detail by quantum mechanics, because the limit on accuracy has come in sight in the calculation using a classical theory. The research on the latest electronic state calculation technique founded on quantum mechanics made a great advance as the technique of solving these problems as well as the technique of a computational materials design. It enables the prediction of material properties because it is based on First Principles. Therefore, in the future it is expected to have a very high possibility of becoming a breakthrough in such a situation. In this article, the example calculation results by PC cluster on the codes (MACHIKANEYAMA-2000, OSAKA-2000) used in the CMD (Computational Materials Design) workshop, held on Sep. 19-21, at ITBL-Building and International Institute for Advanced Studies under the auspices of the University of Osaka, are described. Furthermore, the graphical user interfaces on the codes are examined. (author)}
place = {Japan}
year = {2003}
month = {May}
}
title = {Environmental construction of nano-material design codes. The example of simulation codes used in the CMD workshop}
author = {Miyazaki, Mikiya}
abstractNote = {Generally it is well known that the R and D works on new materials or devices will play a central role on the evolution of future society. But, the old ways based on the empirical and experimental approach have already reached the limit, especially for dealing with a strange substance and material. The structure of a substance and material is needed to be dealt with in detail by quantum mechanics, because the limit on accuracy has come in sight in the calculation using a classical theory. The research on the latest electronic state calculation technique founded on quantum mechanics made a great advance as the technique of solving these problems as well as the technique of a computational materials design. It enables the prediction of material properties because it is based on First Principles. Therefore, in the future it is expected to have a very high possibility of becoming a breakthrough in such a situation. In this article, the example calculation results by PC cluster on the codes (MACHIKANEYAMA-2000, OSAKA-2000) used in the CMD (Computational Materials Design) workshop, held on Sep. 19-21, at ITBL-Building and International Institute for Advanced Studies under the auspices of the University of Osaka, are described. Furthermore, the graphical user interfaces on the codes are examined. (author)}
place = {Japan}
year = {2003}
month = {May}
}